[4-fluoro-2-(trifluoromethyl)phenyl]boronic acid

• ChemBase ID: 32863
• Molecular Formular: C7H5BF4O2
• Molecular Mass: 207.9180128
• Monoisotopic Mass: 208.03187268
• SMILES: c1(ccc(c(c1)C(F)(F)F)B(O)O)F
• Canonical SMILES: Fc1ccc(c(c1)C(F)(F)F)B(O)O
• InChI: InChI=1S/C7H5BF4O2/c9-4-1-2-6(8(13)14)5(3-4)7(10,11)12/h1-3,13-14H
• InChIKey: SWUPLEAGZOKLNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-fluoro-2-(trifluoromethyl)phenyl]boronic acid
• IUPAC Traditional name: 4-fluoro-2-(trifluoromethyl)phenylboronic acid
• Synonyms: 2-Borono-5-fluorobenzotrifluoride; 4-Fluoro-2-(trifluoromethyl)benzeneboronic acid; 4-Fluoro-2-(trifluoromethyl)phenylboronic acid; 4-Fluoro-2-(trifluoromethyl)benzeneboronic acid; (4-Fluoro-2-(trifluoromethyl)phenyl)boronic acid; 4-Fluoro-2-trifluoromethylphenylboronic acid; 4-氟-2-三氟甲基苯硼酸

Database IDs

• CAS Number: 182344-16-7
• EC Number: None
• MDL Number: MFCD08062379
• PubChem SID: 160996170
• PubChem CID: 12109469

CALCULATED PROPERTIES

• Acid pKa: 8.426245
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6615884
• LogD (pH = 7.4): 2.6232297
• Log P: 2.6621
• Molar Refractivity: 36.7936 cm^3
• Polarizability: 14.704634 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183-186°C; 183-186°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%